tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H20N2O8S — CID 15726876

IUPACtert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC=O)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C15H20N2O8S/c1-8(19)24-5-9-6-26(22,23)13-10(16-7-18)12(20)17(13)11(9)14(21)25-15(2,3)4/h7,10,13H,5-6H2,1-4H3,(H,16,18)/t10-,13+/m0/s1
InChIKeyWHVXZWYDJRQSDI-GXFFZTMASA-N
MW388.40 g/mol
LogP-1.14
Rot. Bonds5

About tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15726876) has the molecular formula C15H20N2O8S and a molecular weight of 388.40 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID15726876
Molecular FormulaC15H20N2O8S
Molecular Weight388.40 g/mol
Exact Mass388.09
IUPAC Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC=O)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C15H20N2O8S/c1-8(19)24-5-9-6-26(22,23)13-10(16-7-18)12(20)17(13)11(9)14(21)25-15(2,3)4/h7,10,13H,5-6H2,1-4H3,(H,16,18)/t10-,13+/m0/s1
InChIKeyWHVXZWYDJRQSDI-GXFFZTMASA-N
XLogP-1.14
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15726876) is tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC=O)[C@H]2S(=O)(=O)C1.
What is the InChIKey of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WHVXZWYDJRQSDI-GXFFZTMASA-N. The full InChI is InChI=1S/C15H20N2O8S/c1-8(19)24-5-9-6-26(22,23)13-10(16-7-18)12(20)17(13)11(9)14(21)25-15(2,3)4/h7,10,13H,5-6H2,1-4H3,(H,16,18)/t10-,13+/m0/s1.
What are the key properties of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 388.40 g/mol, XLogP of -1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-formamido-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15726876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).